methyl 2-[(2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
| Internal ID | 106b686d-086a-4767-9985-baf7f8ecf985 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | methyl 2-[(2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| SMILES (Canonical) | CC12CCCC(C1CC(CC2)C(=C)C(=O)OC)(C)O |
| SMILES (Isomeric) | C[C@]12CCC[C@@]([C@H]1C[C@H](CC2)C(=C)C(=O)OC)(C)O |
| InChI | InChI=1S/C16H26O3/c1-11(14(17)19-4)12-6-9-15(2)7-5-8-16(3,18)13(15)10-12/h12-13,18H,1,5-10H2,2-4H3/t12-,13-,15+,16+/m0/s1 |
| InChI Key | PMRPCJXLEQCTBH-WMHQRMGPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e515eed0-8640-11ee-8e3f-0f40d2bc1ca0.jpg "2D Structure of methyl 2-[(2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.65% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.66% | 91.11% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 89.39% | 98.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.75% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.87% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.39% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.11% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.47% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.61% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.56% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.20% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.03% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Montanoa leucantha |
| PubChem | 162987189 |
| LOTUS | LTS0124232 |
| wikiData | Q105211698 |